Details of the Drug

General Information of Drug (ID: DMT3QYZ)

Drug Name

Acenaphthenol

Synonyms

GEO-00001; MXUCIEHYJYRTLT-UHFFFAOYSA-; MXUCIEHYJYRTLT-UHFFFAOYSA-N; SCHEMBL345448; W-200056; 1,2-Dihydro-1-acenaphthylenol; 1,2-dihydroacenaphthylen-1-ol; 1-ACENAPHTHENOL; 1-Acenaphthalenol; 1-Acenaphthenol, 99%; 1-Acenaphthylenol, 1,2-dihydro-; 1-Acenaphthylenol,1,2-dihydro-; 1-Acenaphthylenol,2-dihydro-; 1-Hydroxyacenaphthene; 28807-94-5; 7-Acenaphthenol; AC1L2L0C; AC1Q7A0H; ACMC-1B4IN; Acenaphthen-1-ol; Acenaphthene-1-ol; 1-Acenaphthenol; Acenaphthenol-1; Acenaphthylenol, 1,2-dihydro-; DTXSID20951449; HMS1666F13

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

170.21

Topological Polar Surface Area (xlogp)

2.4

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C12H10O
IUPAC Name: 1,2-dihydroacenaphthylen-1-ol
Canonical SMILES: C1C(C2=CC=CC3=C2C1=CC=C3)O
InChI: MXUCIEHYJYRTLT-UHFFFAOYSA-N
InChIKey: 1S/C12H10O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6,11,13H,7H2

Cross-matching ID

PubChem CID: 22750
CAS Number: 6306-07-6
INTEDE ID: DR2000

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Aldo-keto reductase 1C3 (AKR1C3)_{Main DME}	DEGQTXO	AK1C3_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Oxidation of Acenaphthene and Acenaphthylene by Human Cytochrome P450 Enzymes. Chem Res Toxicol. 2015 Feb 16;28(2):268-78.
2	Expression and characterization of four recombinant human dihydrodiol dehydrogenase isoforms: oxidation of trans-7, 8-dihydroxy-7,8-dihydrobenzo[a]pyrene to the activated o-quinone metabolite benzo[a]pyrene-7,8-dione. Biochemistry. 1998 May 12;37(19):6781-90.
3	Inactivation of the anticancer drugs doxorubicin and oracin by aldo-keto reductase (AKR) 1C3. Toxicol Lett. 2008 Sep;181(1):1-6.
4	In vitro metabolism of fenofibric acid by carbonyl reducing enzymes. Chem Biol Interact. 2016 Oct 25;258:153-8.
5	The role of carbonyl reducing enzymes in oxcarbazepine in vitro metabolism in man. Chem Biol Interact. 2014 Sep 5;220:241-7.
6	Instability of C154Y variant of aldo-keto reductase 1C3. Chem Biol Interact. 2017 Oct 1;276:194-202.